BaCa7Mg6Ti2O23

Alexandria ALEX

Alex-ID: agm010923316 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

BaCa7Mg6Ti2O23

Alex-ID

agm010923316

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

499.27

Å³

晶胞参数 a

7.8242

晶胞参数 b

8.0685

晶胞参数 c

7.9091

α 角

90.25

β 角

90.50

γ 角

89.80

组成

元素组成（原子分数）

组成信息

化学式

BaCa7Mg6Ti2O23

1.00 · 2.6%

7.00 · 17.9%

6.00 · 15.4%

2.00 · 5.1%

23.00 · 59.0%

能量与稳定性

凸包上方能量

0.1664

eV/atom

形成能

-2.7790

eV/atom

校正后总能量

-263.7135

原始总能量

-247.5609

电子结构

间接带隙

0.0000

直接带隙

0.0092

费米能级态密度

12.3478

总磁矩

4.1840

μB

其他信息

原型 ID

AB2C6D7E23_4_spg1

分解产物

BaO4 Ca2TiO4 BaO10 MgO CaO

计算时间

2024-07-12 09:21:23.747385

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010923316).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010923316
data_agm010923316
_cell_length_a     7.82419
_cell_length_b     8.06850
_cell_length_c     7.90911
_cell_angle_alpha  90.24997
_cell_angle_beta   90.50293
_cell_angle_gamma  89.80060
_cell_volume       499.27169
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.25203 0.24784 0.74202 1.00000
  Ca1 Ca 0.21894 0.27591 0.25771 1.00000
  Ca2 Ca 0.77409 0.29566 0.78562 1.00000
  Ca3 Ca 0.76391 0.23953 0.24034 1.00000
  Ca4 Ca 0.27096 0.68630 0.77540 1.00000
  Ca5 Ca 0.18672 0.79954 0.25975 1.00000
  Ca6 Ca 0.78672 0.74410 0.75569 1.00000
  Ca7 Ca 0.76332 0.73156 0.24074 1.00000
  Mg1 Mg 0.97569 0.03435 0.50799 1.00000
  Mg2 Mg 0.47779 0.98904 0.99291 1.00000
  Mg3 Mg 0.45699 0.93401 0.52338 1.00000
  Mg4 Mg 0.98534 0.52446 0.49734 1.00000
  Mg5 Mg 0.51477 0.45143 0.02062 1.00000
  Mg6 Mg 0.52661 0.49283 0.49899 1.00000
  Ti1 Ti 0.01229 0.00834 0.99377 1.00000
  Ti2 Ti 0.01078 0.50746 0.00808 1.00000
  O1 O 0.90475 0.98175 0.20302 1.00000
  O2 O 0.48915 0.88463 0.76587 1.00000
  O3 O 0.50935 0.90497 0.25855 1.00000
  O4 O 0.99482 0.49962 0.75955 1.00000
  O5 O 0.01142 0.56343 0.24029 1.00000
  O6 O 0.51493 0.47620 0.75420 1.00000
  O7 O 0.50725 0.38861 0.27305 1.00000
  O8 O 0.97566 0.27640 0.03358 1.00000
  O9 O 0.98232 0.27670 0.45613 1.00000
  O10 O 0.58768 0.20551 0.98962 1.00000
  O11 O 0.59709 0.19816 0.54801 1.00000
  O12 O 0.04145 0.77743 0.96215 1.00000
  O13 O 0.98459 0.78588 0.51764 1.00000
  O14 O 0.47336 0.77305 0.13298 1.00000
  O15 O 0.34641 0.67577 0.47760 1.00000
  O16 O 0.23729 0.05448 0.03909 1.00000
  O17 O 0.23499 0.03589 0.45772 1.00000
  O18 O 0.93481 0.04850 0.77226 1.00000
  O19 O 0.68593 0.05712 0.49177 1.00000
  O20 O 0.25769 0.48705 0.00138 1.00000
  O21 O 0.25612 0.51798 0.51457 1.00000
  O22 O 0.75443 0.55440 0.00135 1.00000
  O23 O 0.74159 0.61406 0.49927 1.00000

获取直接链接